Abstract
Simulating order–disorder phase transitions in magnetic materials requires the accurate treatment of both the atomic and magnetic interactions, which span a vast configuration space. Taking FeCo as a prototype system, we demonstrate that this can be accurately and efficiently addressed by the combined Cluster-Expansion method and Wang–Landau algorithm. All involved key parameters in this method are carefully tested. Based on these tests, error controlling approaches are also developed. Our method is readily applicable to the study of similar second-order phase transitions in other binary and multi-component systems.
| Original language | English |
|---|---|
| Pages (from-to) | 95-101 |
| Number of pages | 7 |
| Journal | Computer Physics Communications |
| Volume | 235 |
| DOIs | |
| State | Published - Feb 2019 |
Funding
This work was sponsored by the U.S. Department of Energy , Office of Science , Basic Energy Sciences , Materials Science and Engineering Division . This research used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S . Department of Energy under Contract No. DE-AC05-00OR22725 . This work was sponsored by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. This research used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.
Keywords
- Chemical ordering
- Cluster expansion
- Wang–Landau Monte Carlo